2-(3-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 737197
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C2CN(Cc3cc(OCC(=O)N)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H24N4O2/c1-21-9-7-20-18(21)15-5-3-8-22(12-15)11-14-4-2-6-16(10-14)24-13-17(19)23/h2,4,6-7,9-10,15H,3,5,8,11-13H2,1H3,(H2,19,23)
• InChIKey: RTKHMQUHRDVEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4956088
• LogD (pH = 7.4): -0.48799214
• Log P: 1.0818924
• 摩尔折射率: 92.9051 cm^3
• 极化性: 35.830956 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.06
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6